N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 847954
• Molecular Formular: C14H16N6OS2
• Molecular Mass: 348.44644
• Monoisotopic Mass: 348.08270116
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C14H16N6OS2/c1-8-4-5-11(22-8)9-7-10(18-17-9)13(21)16-6-2-3-12-19-20-14(15)23-12/h4-5,7H,2-3,6H2,1H3,(H2,15,20)(H,16,21)(H,17,18)
• InChIKey: IYFGDLMMOIFJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994795
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6813711
• LogD (pH = 7.4): 1.6708827
• Log P: 1.6815155
• Molar Refractivity: 93.2073 cm^3
• Polarizability: 34.577312 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: -2.4
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6